Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study
This paper presents a study on structural and mechanical properties of a series of fluorinated armchair single-walled carbon nanotubes (SWCNTs) by using density functional theory. At the PBE / SVP level, the data obtained compare well with experimental and theoretical studies. The results show that...
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| Format: | Article |
| Language: | English |
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Sumy State University
2015-03-01
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| Series: | Журнал нано- та електронної фізики |
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| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2015/1/articles/jnep_2015_V7_01005.pdf |
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| _version_ | 1850234618903527424 |
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| author | I.K. Petrushenko |
| author_facet | I.K. Petrushenko |
| author_sort | I.K. Petrushenko |
| collection | DOAJ |
| description | This paper presents a study on structural and mechanical properties of a series of fluorinated armchair single-walled carbon nanotubes (SWCNTs) by using density functional theory. At the PBE / SVP level, the data obtained compare well with experimental and theoretical studies. The results show that fluorination, in general, distort SWNCTs framework, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that elastic properties diminish with increasing concentration of adsorbents, however, the fluorinated SWCNTs remain strong enough to be suitable for reinforcement of composites. |
| format | Article |
| id | doaj-art-c0b8d2434d6a4ae5b9034de9835be75f |
| institution | OA Journals |
| issn | 2077-6772 |
| language | English |
| publishDate | 2015-03-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-c0b8d2434d6a4ae5b9034de9835be75f2025-08-20T02:02:33ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722015-03-017101005-101005-4Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT StudyI.K. Petrushenko0Physical and Technical Institute, Irkutsk State Technical University, 83, Lermontov Str., 664074 Irkutsk, RussiaThis paper presents a study on structural and mechanical properties of a series of fluorinated armchair single-walled carbon nanotubes (SWCNTs) by using density functional theory. At the PBE / SVP level, the data obtained compare well with experimental and theoretical studies. The results show that fluorination, in general, distort SWNCTs framework, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that elastic properties diminish with increasing concentration of adsorbents, however, the fluorinated SWCNTs remain strong enough to be suitable for reinforcement of composites.http://jnep.sumdu.edu.ua/download/numbers/2015/1/articles/jnep_2015_V7_01005.pdfDFTPBESingle-walled carbon nanotubesFluorinationYoung’s modulu |
| spellingShingle | I.K. Petrushenko Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study Журнал нано- та електронної фізики DFT PBE Single-walled carbon nanotubes Fluorination Young’s modulu |
| title | Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study |
| title_full | Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study |
| title_fullStr | Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study |
| title_full_unstemmed | Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study |
| title_short | Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study |
| title_sort | structural and mechanical properties of fluorinated swcnts a dft study |
| topic | DFT PBE Single-walled carbon nanotubes Fluorination Young’s modulu |
| url | http://jnep.sumdu.edu.ua/download/numbers/2015/1/articles/jnep_2015_V7_01005.pdf |
| work_keys_str_mv | AT ikpetrushenko structuralandmechanicalpropertiesoffluorinatedswcntsadftstudy |